2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one

C26H31N9O4 — CID 146327945

About 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one

2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 146327945) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 146327945
• Molecular Formula: C26H31N9O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one
• SMILES: [H]/N=C/c1c(NC(C)C(=O)N2CCN(c3ccc(OCCOC)cc3)CC2)nc(N)n2nc(-c3ccco3)nc12
• InChI: InChI=1S/C26H31N9O4/c1-17(25(36)34-11-9-33(10-12-34)18-5-7-19(8-6-18)38-15-14-37-2)29-22-20(16-27)24-30-23(21-4-3-13-39-21)32-35(24)26(28)31-22/h3-8,13,16-17,27,29H,9-12,14-15H2,1-2H3,(H2,28,31)/b27-16+
• InChIKey: ZXLWSWQFSCUKSV-JVWAILMASA-N
• XLogP: 2.14
• TPSA: 160.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one (CID 146327945) is 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one is [H]/N=C/c1c(NC(C)C(=O)N2CCN(c3ccc(OCCOC)cc3)CC2)nc(N)n2nc(-c3ccco3)nc12.

What is the InChIKey of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is ZXLWSWQFSCUKSV-JVWAILMASA-N. The full InChI is InChI=1S/C26H31N9O4/c1-17(25(36)34-11-9-33(10-12-34)18-5-7-19(8-6-18)38-15-14-37-2)29-22-20(16-27)24-30-23(21-4-3-13-39-21)32-35(24)26(28)31-22/h3-8,13,16-17,27,29H,9-12,14-15H2,1-2H3,(H2,28,31)/b27-16+.

What are the key properties of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one?

2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 533.59 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146327945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).